(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one

C20H21NO3 — CID 58977484

IUPAC(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
SMILESC[C@@]12CN(Cc3ccccc3)C[C@@H]1[C@@H](c1ccc(O)cc1)OC2=O
InChIInChI=1S/C20H21NO3/c1-20-13-21(11-14-5-3-2-4-6-14)12-17(20)18(24-19(20)23)15-7-9-16(22)10-8-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-,20-/m1/s1
InChIKeyDILTUDMQRRZZOJ-QWFCFKBJSA-N
MW323.39 g/mol
LogP3.13
Rot. Bonds3

About (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one

(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one (PubChem CID 58977484) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
PubChem CID58977484
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
SMILESC[C@@]12CN(Cc3ccccc3)C[C@@H]1[C@@H](c1ccc(O)cc1)OC2=O
InChIInChI=1S/C20H21NO3/c1-20-13-21(11-14-5-3-2-4-6-14)12-17(20)18(24-19(20)23)15-7-9-16(22)10-8-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-,20-/m1/s1
InChIKeyDILTUDMQRRZZOJ-QWFCFKBJSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The IUPAC name of (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one (CID 58977484) is (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one.
What is the SMILES notation for (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The canonical SMILES for (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one is C[C@@]12CN(Cc3ccccc3)C[C@@H]1[C@@H](c1ccc(O)cc1)OC2=O.
What is the InChIKey of (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
The InChIKey is DILTUDMQRRZZOJ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20-13-21(11-14-5-3-2-4-6-14)12-17(20)18(24-19(20)23)15-7-9-16(22)10-8-15/h2-10,17-18,22H,11-13H2,1H3/t17-,18-,20-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one?
(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one is sourced from PubChem (CID 58977484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).